============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 8 0.900 31.450 23.683 20.205 -99.200 -91.000 HIS 10 0.900 40.374 23.604 22.419 -99.200 -91.000 TYR 12 0.840 34.865 20.764 14.509 -99.200 -91.000 HIS 22 0.900 46.488 25.300 14.652 -99.200 -91.000 TYR 25 0.840 45.723 19.644 8.551 -99.200 -91.000 PHE 36 1.000 41.098 14.704 24.160 -99.200 -91.000 TRP 37 1.040 36.218 8.506 16.594 -99.200 -91.000 TRP6 37 1.020 34.655 9.918 15.547 -99.200 -91.000 TRP 45 1.040 27.743 14.215 11.194 -99.200 -91.000 TRP6 45 1.020 28.371 16.493 11.430 -99.200 -91.000 HIS 50 0.900 39.092 19.135 25.171 -99.200 -91.000 PHE 53 1.000 35.982 20.268 20.344 -99.200 -91.000 TRP 63 1.040 43.454 18.700 12.839 -99.200 -91.000 TRP6 63 1.020 44.229 20.810 13.578 -99.200 -91.000 TYR 67 0.840 44.939 14.186 15.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hipA1 GLU 1 HA -0.03 -0.07 0.19 -0.75 4.29 3.62 2hipA1 GLU 1 HB2 -0.02 -0.06 -0.22 -0.04 2.09 1.75 2hipA1 GLU 1 HB3 -0.02 0.23 0.16 -0.04 1.99 2.32 2hipA1 GLU 1 HG2 -0.02 -0.08 -0.00 -0.04 2.34 2.20 2hipA1 GLU 1 HG3 -0.01 -0.09 -0.11 -0.04 2.34 2.08 2hipA1 PRO 2 HA -0.10 0.03 0.53 -0.51 4.44 4.39 2hipA1 PRO 2 HB2 -0.04 0.08 -0.06 -0.04 2.28 2.22 2hipA1 PRO 2 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.00 2hipA1 PRO 2 HG2 -0.02 0.03 0.03 -0.04 2.03 2.03 2hipA1 PRO 2 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 2hipA1 PRO 2 HD2 -0.03 0.33 0.23 -0.04 3.68 4.18 2hipA1 PRO 2 HD3 -0.03 0.13 0.11 -0.04 3.65 3.82 2hipA1 ARG 3 H -0.16 0.08 0.17 -0.55 8.46 7.99 2hipA1 ARG 3 HA -0.06 0.09 0.48 -0.75 4.34 4.09 2hipA1 ARG 3 HB2 -0.22 -0.03 0.06 -0.04 1.90 1.67 2hipA1 ARG 3 HB3 -0.10 0.03 -0.10 -0.04 1.80 1.59 2hipA1 ARG 3 HG2 -2.31 -0.01 -0.05 -0.04 1.67 -0.73 2hipA1 ARG 3 HG3 -0.77 0.05 0.01 -0.04 1.67 0.92 2hipA1 ARG 3 HD2 -0.67 -0.02 -0.05 -0.04 3.22 2.44 2hipA1 ARG 3 HD3 -1.10 0.01 -0.03 -0.04 3.22 2.05 2hipA1 ALA 4 H 0.29 0.26 0.19 -0.55 8.40 8.59 2hipA1 ALA 4 HA -0.08 0.13 0.80 -0.75 4.34 4.44 2hipA1 ALA 4 HB3 -0.25 -0.02 0.06 -0.04 1.41 1.16 2hipA1 GLU 5 H 0.10 0.16 0.13 -0.55 8.60 8.44 2hipA1 GLU 5 HA 0.21 0.09 0.46 -0.75 4.29 4.29 2hipA1 GLU 5 HB2 0.14 0.09 -0.09 -0.04 2.09 2.19 2hipA1 GLU 5 HB3 0.12 -0.05 0.11 -0.04 1.99 2.13 2hipA1 GLU 5 HG2 0.08 0.00 -0.04 -0.04 2.34 2.35 2hipA1 GLU 5 HG3 0.09 0.02 0.06 -0.04 2.34 2.46 2hipA1 ASP 6 H 0.19 0.10 0.15 -0.55 8.40 8.29 2hipA1 ASP 6 HA 0.35 0.04 0.32 -0.75 4.63 4.59 2hipA1 ASP 6 HB2 0.11 -0.00 0.18 -0.04 2.71 2.95 2hipA1 ASP 6 HB3 0.09 0.12 0.10 -0.04 2.70 2.97 2hipA1 GLY 7 H 0.31 0.60 0.30 -0.55 8.43 9.09 2hipA1 GLY 7 HA2 0.15 -0.12 0.26 -0.51 4.01 3.79 2hipA1 GLY 7 HA3 0.11 0.14 0.50 -0.51 4.01 4.26 2hipA1 HIS 8 H 0.33 0.36 -0.16 -0.55 8.41 8.40 2hipA1 HIS 8 HA -0.01 0.06 0.31 -0.75 4.63 4.23 2hipA1 HIS 8 HB2 0.01 0.08 0.08 -0.04 3.26 3.40 2hipA1 HIS 8 HB3 0.00 -0.11 0.07 -0.04 3.20 3.12 2hipA1 HIS 8 HD2 -0.64 -0.05 -0.16 -0.04 6.97 6.08 2hipA1 HIS 8 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.61 2hipA1 ALA 9 H 0.18 0.07 -0.15 -0.55 8.40 7.95 2hipA1 ALA 9 HA -0.29 0.16 0.49 -0.75 4.34 3.95 2hipA1 ALA 9 HB3 -0.78 0.05 -0.10 -0.04 1.41 0.54 2hipA1 HIS 10 H -0.49 0.23 0.10 -0.55 8.41 7.71 2hipA1 HIS 10 HA 0.01 0.10 0.35 -0.75 4.63 4.35 2hipA1 HIS 10 HB2 0.10 0.03 -0.01 -0.04 3.26 3.35 2hipA1 HIS 10 HB3 -0.03 -0.03 0.13 -0.04 3.20 3.22 2hipA1 HIS 10 HD2 -0.20 0.02 -0.29 -0.04 6.97 6.46 2hipA1 HIS 10 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 2hipA1 ASP 11 H 0.08 0.13 -0.21 -0.55 8.40 7.85 2hipA1 ASP 11 HA 0.13 0.06 0.26 -0.75 4.63 4.33 2hipA1 ASP 11 HB2 0.06 0.07 -0.02 -0.04 2.71 2.77 2hipA1 ASP 11 HB3 0.15 0.04 0.17 -0.04 2.70 3.01 2hipA1 TYR 12 H 0.32 0.10 -0.24 -0.55 8.29 7.92 2hipA1 TYR 12 HA 0.16 0.33 0.59 -0.75 4.56 4.90 2hipA1 TYR 12 HB2 0.40 0.18 0.09 -0.04 3.06 3.69 2hipA1 TYR 12 HB3 0.24 -0.26 0.14 -0.04 2.98 3.06 2hipA1 TYR 12 HD2 0.09 -0.01 -0.32 -0.04 7.15 6.87 2hipA1 TYR 12 HE2 0.03 0.05 -0.19 -0.04 6.85 6.70 2hipA1 VAL 13 H -0.64 0.53 0.35 -0.55 8.24 7.93 2hipA1 VAL 13 HA -0.17 0.09 0.86 -0.75 4.13 4.15 2hipA1 VAL 13 HB -0.16 -0.15 -0.11 -0.04 2.12 1.66 2hipA1 VAL 13 HG13 -0.06 0.03 -0.13 -0.04 0.97 0.76 2hipA1 VAL 13 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.85 2hipA1 ASN 14 H -0.11 0.19 0.13 -0.55 8.53 8.19 2hipA1 ASN 14 HA -0.19 0.06 0.59 -0.75 4.76 4.47 2hipA1 ASN 14 HB2 0.07 -0.01 0.12 -0.04 2.88 3.02 2hipA1 ASN 14 HB3 0.00 0.03 0.05 -0.04 2.79 2.83 2hipA1 ASN 14 HD21 0.48 0.89 0.18 -0.04 7.03 8.54 2hipA1 ASN 14 HD22 0.28 -0.16 0.04 -0.04 7.74 7.86 2hipA1 GLU 15 H -0.13 0.06 -0.28 -0.55 8.60 7.70 2hipA1 GLU 15 HA -0.10 0.24 0.73 -0.75 4.29 4.39 2hipA1 GLU 15 HB2 -0.06 0.08 -0.02 -0.04 2.09 2.05 2hipA1 GLU 15 HB3 -0.07 -0.04 0.12 -0.04 1.99 1.96 2hipA1 GLU 15 HG2 -0.06 0.06 -0.00 -0.04 2.34 2.30 2hipA1 GLU 15 HG3 -0.09 -0.21 -0.15 -0.04 2.34 1.84 2hipA1 ALA 16 H -0.10 0.76 0.18 -0.55 8.40 8.70 2hipA1 ALA 16 HA -0.10 0.03 0.18 -0.75 4.34 3.70 2hipA1 ALA 16 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2hipA1 ALA 17 H -0.12 0.12 -0.12 -0.55 8.40 7.72 2hipA1 ALA 17 HA -0.22 0.05 0.31 -0.75 4.34 3.73 2hipA1 ALA 17 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 2hipA1 ASP 18 H -0.18 0.41 -0.24 -0.55 8.40 7.84 2hipA1 ASP 18 HA -0.14 0.01 0.33 -0.75 4.63 4.08 2hipA1 ASP 18 HB2 -0.14 0.13 0.09 -0.04 2.71 2.74 2hipA1 ASP 18 HB3 -0.10 -0.02 0.05 -0.04 2.70 2.59 2hipA1 ALA 19 H -0.50 0.73 -0.44 -0.55 8.40 7.64 2hipA1 ALA 19 HA -0.26 0.07 0.53 -0.75 4.34 3.92 2hipA1 ALA 19 HB3 -0.82 0.01 0.06 -0.04 1.41 0.62 2hipA1 SER 20 H -0.43 0.72 -0.23 -0.55 8.46 7.98 2hipA1 SER 20 HA -0.29 -0.02 0.22 -0.75 4.49 3.65 2hipA1 SER 20 HB2 -0.18 0.22 0.15 -0.04 3.95 4.10 2hipA1 SER 20 HB3 -0.10 -0.01 -0.07 -0.04 3.93 3.71 2hipA1 GLY 21 H -0.16 0.02 -0.90 -0.55 8.43 6.84 2hipA1 GLY 21 HA2 -0.04 0.09 0.42 -0.51 4.01 3.98 2hipA1 GLY 21 HA3 -0.04 -0.05 0.22 -0.51 4.01 3.64 2hipA1 HIS 22 H -0.05 0.68 0.00 -0.55 8.41 8.50 2hipA1 HIS 22 HA 0.04 0.14 0.66 -0.75 4.63 4.71 2hipA1 HIS 22 HB2 -0.05 0.04 0.14 -0.04 3.26 3.36 2hipA1 HIS 22 HB3 -0.08 -0.10 0.06 -0.04 3.20 3.03 2hipA1 HIS 22 HD2 0.16 0.01 0.02 -0.04 6.97 7.11 2hipA1 HIS 22 HE1 0.23 0.07 0.04 -0.04 7.75 8.05 2hipA1 PRO 23 HA 0.01 0.15 0.40 -0.51 4.44 4.49 2hipA1 PRO 23 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.23 2hipA1 PRO 23 HB3 -0.04 0.04 0.13 -0.04 2.02 2.10 2hipA1 PRO 23 HG2 -0.31 0.00 0.11 -0.04 2.03 1.80 2hipA1 PRO 23 HG3 -0.16 0.06 0.13 -0.04 2.03 2.02 2hipA1 PRO 23 HD2 -1.52 0.02 0.26 -0.04 3.68 2.40 2hipA1 PRO 23 HD3 -0.27 0.32 0.36 -0.04 3.65 4.02 2hipA1 ARG 24 H 0.50 0.01 -0.23 -0.55 8.46 8.19 2hipA1 ARG 24 HA 0.25 0.17 0.56 -0.75 4.34 4.56 2hipA1 ARG 24 HB2 0.68 -0.09 0.08 -0.04 1.90 2.54 2hipA1 ARG 24 HB3 0.65 0.01 -0.02 -0.04 1.80 2.40 2hipA1 ARG 24 HG2 0.25 0.05 0.08 -0.04 1.67 2.01 2hipA1 ARG 24 HG3 0.22 0.02 0.04 -0.04 1.67 1.91 2hipA1 ARG 24 HD2 0.31 -0.07 0.03 -0.04 3.22 3.45 2hipA1 ARG 24 HD3 0.19 0.08 0.06 -0.04 3.22 3.51 2hipA1 TYR 25 H 0.29 0.19 -0.44 -0.55 8.29 7.78 2hipA1 TYR 25 HA -0.17 0.01 0.43 -0.75 4.56 4.08 2hipA1 TYR 25 HB2 -1.37 -0.11 -0.02 -0.04 3.06 1.52 2hipA1 TYR 25 HB3 -0.38 0.28 -0.01 -0.04 2.98 2.83 2hipA1 TYR 25 HD2 -1.56 0.05 -0.19 -0.04 7.15 5.41 2hipA1 TYR 25 HE2 -0.43 0.02 -0.13 -0.04 6.85 6.26 2hipA1 GLN 26 H -1.10 0.22 0.13 -0.55 8.47 7.17 2hipA1 GLN 26 HA -0.39 0.14 0.67 -0.75 4.36 4.03 2hipA1 GLN 26 HB2 -0.12 0.04 -0.17 -0.04 2.15 1.86 2hipA1 GLN 26 HB3 -0.22 0.00 -0.16 -0.04 2.02 1.60 2hipA1 GLN 26 HG2 -0.12 -0.04 0.06 -0.04 2.40 2.26 2hipA1 GLN 26 HG3 -0.05 0.08 -0.09 -0.04 2.39 2.29 2hipA1 GLN 26 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 2hipA1 GLN 26 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 2hipA1 GLU 27 H -0.33 0.17 0.10 -0.55 8.60 7.99 2hipA1 GLU 27 HA -0.33 -0.02 0.40 -0.75 4.29 3.58 2hipA1 GLU 27 HB2 -0.14 0.02 0.17 -0.04 2.09 2.10 2hipA1 GLU 27 HB3 -0.11 0.04 -0.04 -0.04 1.99 1.84 2hipA1 GLU 27 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 2hipA1 GLU 27 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 2hipA1 GLY 28 H -0.15 0.11 0.17 -0.55 8.43 8.02 2hipA1 GLY 28 HA2 -0.08 -0.03 0.33 -0.51 4.01 3.72 2hipA1 GLY 28 HA3 -0.10 0.21 0.78 -0.51 4.01 4.40 2hipA1 GLN 29 H -0.29 0.35 -0.09 -0.55 8.47 7.89 2hipA1 GLN 29 HA -0.22 0.07 0.57 -0.75 4.36 4.03 2hipA1 GLN 29 HB2 -0.42 0.35 0.22 -0.04 2.15 2.26 2hipA1 GLN 29 HB3 -0.14 -0.08 -0.02 -0.04 2.02 1.74 2hipA1 GLN 29 HG2 -0.85 -0.03 -0.04 -0.04 2.40 1.43 2hipA1 GLN 29 HG3 -0.11 0.02 -0.11 -0.04 2.39 2.15 2hipA1 GLN 29 HE21 0.22 0.12 -0.05 -0.04 6.97 7.22 2hipA1 GLN 29 HE22 0.21 -0.03 -0.07 -0.04 7.69 7.76 2hipA1 LEU 30 H -0.08 0.25 0.19 -0.55 8.37 8.18 2hipA1 LEU 30 HA 0.03 0.35 0.83 -0.75 4.35 4.80 2hipA1 LEU 30 HB2 -0.08 0.08 -0.08 -0.04 1.64 1.52 2hipA1 LEU 30 HB3 -0.16 -0.18 -0.05 -0.04 1.64 1.21 2hipA1 LEU 30 HG -0.13 0.09 0.21 -0.04 1.64 1.77 2hipA1 LEU 30 HD13 -0.02 0.13 0.01 -0.04 0.93 1.00 2hipA1 LEU 30 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 2hipA1 CYS 31 H -0.07 0.47 0.08 -0.55 8.50 8.43 2hipA1 CYS 31 HA 0.05 -0.01 0.30 -0.75 4.58 4.17 2hipA1 CYS 31 HB2 -0.21 0.13 -0.05 -0.04 2.97 2.80 2hipA1 CYS 31 HB3 0.03 -0.02 -0.21 -0.04 2.97 2.74 2hipA1 GLU 32 H -0.53 0.34 -0.13 -0.55 8.60 7.73 2hipA1 GLU 32 HA -2.28 0.09 0.57 -0.75 4.29 1.91 2hipA1 GLU 32 HB2 -0.90 -0.02 0.13 -0.04 2.09 1.26 2hipA1 GLU 32 HB3 -0.88 -0.02 0.15 -0.04 1.99 1.21 2hipA1 GLU 32 HG2 -0.30 0.01 -0.09 -0.04 2.34 1.91 2hipA1 GLU 32 HG3 -0.27 0.03 -0.15 -0.04 2.34 1.91 2hipA1 ASN 33 H -0.15 0.40 -0.48 -0.55 8.53 7.75 2hipA1 ASN 33 HA -0.06 0.21 0.87 -0.75 4.76 5.03 2hipA1 ASN 33 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 2hipA1 ASN 33 HB3 -0.06 -0.02 -0.05 -0.04 2.79 2.62 2hipA1 ASN 33 HD21 -0.04 0.33 0.17 -0.04 7.03 7.45 2hipA1 ASN 33 HD22 -0.05 -0.05 0.03 -0.04 7.74 7.62 2hipA1 CYS 34 H -0.02 0.36 -0.21 -0.55 8.50 8.08 2hipA1 CYS 34 HA -0.23 0.26 0.95 -0.75 4.58 4.81 2hipA1 CYS 34 HB2 0.36 0.02 0.00 -0.04 2.97 3.32 2hipA1 CYS 34 HB3 0.15 0.17 0.21 -0.04 2.97 3.45 2hipA1 ALA 35 H -0.26 0.77 0.24 -0.55 8.40 8.60 2hipA1 ALA 35 HA -0.06 0.10 0.42 -0.75 4.34 4.05 2hipA1 ALA 35 HB3 -0.26 0.03 -0.06 -0.04 1.41 1.08 2hipA1 PHE 36 H 0.09 0.02 -0.20 -0.55 8.34 7.71 2hipA1 PHE 36 HA 0.04 0.21 0.55 -0.75 4.62 4.67 2hipA1 PHE 36 HB2 0.02 0.00 0.02 -0.04 3.15 3.16 2hipA1 PHE 36 HB3 0.08 -0.23 0.09 -0.04 3.06 2.96 2hipA1 PHE 36 HD2 0.01 -0.02 -0.09 -0.04 7.28 7.15 2hipA1 PHE 36 HE2 0.01 0.10 -0.07 -0.04 7.38 7.38 2hipA1 PHE 36 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 2hipA1 TRP 37 H 0.32 0.28 -0.45 -0.55 7.97 7.57 2hipA1 TRP 37 HA 0.05 0.09 0.52 -0.75 4.62 4.52 2hipA1 TRP 37 HB2 0.04 0.22 0.20 -0.04 3.23 3.64 2hipA1 TRP 37 HB3 0.02 0.23 0.16 -0.04 3.23 3.60 2hipA1 TRP 37 HD1 0.01 0.11 -0.04 -0.04 7.22 7.26 2hipA1 TRP 37 HE1 0.02 0.01 0.04 -0.04 10.20 10.23 2hipA1 TRP 37 HE3 0.01 0.04 -0.22 -0.04 7.59 7.39 2hipA1 TRP 37 HZ2 0.01 -0.03 -0.11 -0.04 7.44 7.27 2hipA1 TRP 37 HZ3 -0.00 -0.04 -0.40 -0.04 7.13 6.64 2hipA1 TRP 37 HH2 -0.01 -0.07 -0.30 -0.04 7.19 6.77 2hipA1 GLY 38 H -0.42 0.62 0.20 -0.55 8.43 8.28 2hipA1 GLY 38 HA2 -0.19 0.18 0.69 -0.51 4.01 4.18 2hipA1 GLY 38 HA3 -0.23 -0.02 0.28 -0.51 4.01 3.53 2hipA1 GLU 39 H -1.97 0.05 -0.31 -0.55 8.60 5.82 2hipA1 GLU 39 HA -0.61 -0.02 0.30 -0.75 4.29 3.21 2hipA1 GLU 39 HB2 -0.21 0.26 -0.19 -0.04 2.09 1.90 2hipA1 GLU 39 HB3 -0.11 0.07 0.05 -0.04 1.99 1.96 2hipA1 GLU 39 HG2 0.12 -0.05 0.04 -0.04 2.34 2.41 2hipA1 GLU 39 HG3 0.02 0.01 -0.06 -0.04 2.34 2.26 2hipA1 ALA 40 H 0.08 0.09 0.11 -0.55 8.40 8.14 2hipA1 ALA 40 HA 0.00 0.03 0.41 -0.75 4.34 4.03 2hipA1 ALA 40 HB3 0.20 0.05 0.09 -0.04 1.41 1.71 2hipA1 VAL 41 H 0.03 0.47 0.59 -0.55 8.24 8.78 2hipA1 VAL 41 HA -0.02 0.12 0.71 -0.75 4.13 4.18 2hipA1 VAL 41 HB 0.02 0.00 0.18 -0.04 2.12 2.27 2hipA1 VAL 41 HG13 0.01 0.00 -0.19 -0.04 0.97 0.75 2hipA1 VAL 41 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.84 2hipA1 GLN 42 H 0.12 0.41 0.38 -0.55 8.47 8.84 2hipA1 GLN 42 HA 0.07 0.18 0.70 -0.75 4.36 4.55 2hipA1 GLN 42 HB2 0.13 -0.01 -0.02 -0.04 2.15 2.21 2hipA1 GLN 42 HB3 0.07 -0.07 0.13 -0.04 2.02 2.10 2hipA1 GLN 42 HG2 0.02 0.07 -0.48 -0.04 2.40 1.97 2hipA1 GLN 42 HG3 -0.01 0.07 -0.10 -0.04 2.39 2.31 2hipA1 GLN 42 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 2hipA1 GLN 42 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.66 2hipA1 ASP 43 H 0.12 0.20 0.12 -0.55 8.40 8.29 2hipA1 ASP 43 HA 0.14 0.05 0.46 -0.75 4.63 4.53 2hipA1 ASP 43 HB2 0.16 0.03 0.21 -0.04 2.71 3.06 2hipA1 ASP 43 HB3 0.10 0.05 0.11 -0.04 2.70 2.92 2hipA1 GLY 44 H 0.18 0.23 0.30 -0.55 8.43 8.60 2hipA1 GLY 44 HA2 0.04 -0.02 0.40 -0.51 4.01 3.91 2hipA1 GLY 44 HA3 0.05 0.17 0.71 -0.51 4.01 4.43 2hipA1 TRP 45 H 0.39 0.31 -0.37 -0.55 7.97 7.76 2hipA1 TRP 45 HA 0.21 0.17 1.05 -0.75 4.62 5.29 2hipA1 TRP 45 HB2 0.06 -0.07 -0.08 -0.04 3.23 3.10 2hipA1 TRP 45 HB3 0.07 0.10 -0.07 -0.04 3.23 3.28 2hipA1 TRP 45 HD1 0.06 0.15 -0.40 -0.04 7.22 7.00 2hipA1 TRP 45 HE1 0.05 0.02 -0.06 -0.04 10.20 10.17 2hipA1 TRP 45 HE3 0.08 0.06 -0.44 -0.04 7.59 7.25 2hipA1 TRP 45 HZ2 0.05 0.00 -0.04 -0.04 7.44 7.42 2hipA1 TRP 45 HZ3 0.09 -0.02 -0.06 -0.04 7.13 7.10 2hipA1 TRP 45 HH2 0.08 0.01 -0.04 -0.04 7.19 7.19 2hipA1 GLY 46 H 0.34 0.50 0.22 -0.55 8.43 8.94 2hipA1 GLY 46 HA2 -0.12 0.04 0.97 -0.51 4.01 4.39 2hipA1 GLY 46 HA3 -0.72 0.02 0.08 -0.51 4.01 2.88 2hipA1 ARG 47 H -0.45 0.44 0.07 -0.55 8.46 7.96 2hipA1 ARG 47 HA -0.05 0.25 0.82 -0.75 4.34 4.60 2hipA1 ARG 47 HB2 -0.15 -0.04 -0.02 -0.04 1.90 1.64 2hipA1 ARG 47 HB3 -0.05 0.09 0.04 -0.04 1.80 1.83 2hipA1 ARG 47 HG2 -0.07 0.00 -0.11 -0.04 1.67 1.45 2hipA1 ARG 47 HG3 -0.17 0.09 0.02 -0.04 1.67 1.57 2hipA1 ARG 47 HD2 -0.08 0.01 -0.01 -0.04 3.22 3.11 2hipA1 ARG 47 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.14 2hipA1 CYS 48 H 0.02 0.43 0.14 -0.55 8.50 8.54 2hipA1 CYS 48 HA 0.10 0.15 0.74 -0.75 4.58 4.81 2hipA1 CYS 48 HB2 -0.03 -0.04 -0.12 -0.04 2.97 2.73 2hipA1 CYS 48 HB3 0.12 0.18 0.07 -0.04 2.97 3.30 2hipA1 THR 49 H 0.21 0.81 0.20 -0.55 8.28 8.94 2hipA1 THR 49 HA 0.09 0.15 0.50 -0.75 4.39 4.38 2hipA1 THR 49 HB 0.10 -0.02 0.09 -0.04 4.32 4.45 2hipA1 THR 49 HG23 0.07 0.12 -0.08 -0.04 1.22 1.29 2hipA1 HIS 50 H 0.12 -0.01 -0.39 -0.55 8.41 7.59 2hipA1 HIS 50 HA -0.24 0.16 0.47 -0.75 4.63 4.26 2hipA1 HIS 50 HB2 -1.50 0.03 0.02 -0.04 3.26 1.78 2hipA1 HIS 50 HB3 -0.09 -0.05 -0.02 -0.04 3.20 3.00 2hipA1 HIS 50 HD2 -1.01 0.08 -0.01 -0.04 6.97 5.98 2hipA1 HIS 50 HE1 0.06 0.06 -0.04 -0.04 7.75 7.78 2hipA1 PRO 51 HA 0.03 0.15 0.34 -0.51 4.44 4.46 2hipA1 PRO 51 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.16 2hipA1 PRO 51 HB3 -0.04 0.06 0.11 -0.04 2.02 2.12 2hipA1 PRO 51 HG2 -0.23 0.02 0.07 -0.04 2.03 1.85 2hipA1 PRO 51 HG3 -0.11 0.10 0.10 -0.04 2.03 2.09 2hipA1 PRO 51 HD2 -1.22 0.04 0.20 -0.04 3.68 2.66 2hipA1 PRO 51 HD3 -0.24 0.34 0.33 -0.04 3.65 4.04 2hipA1 ASP 52 H 1.00 0.06 -0.51 -0.55 8.40 8.40 2hipA1 ASP 52 HA -0.01 0.22 0.65 -0.75 4.63 4.74 2hipA1 ASP 52 HB2 0.07 -0.04 -0.04 -0.04 2.71 2.66 2hipA1 ASP 52 HB3 -0.36 -0.01 -0.00 -0.04 2.70 2.29 2hipA1 PHE 53 H 0.27 0.55 -0.43 -0.55 8.34 8.18 2hipA1 PHE 53 HA 0.13 0.07 0.60 -0.75 4.62 4.66 2hipA1 PHE 53 HB2 0.03 0.14 -0.04 -0.04 3.15 3.24 2hipA1 PHE 53 HB3 -0.02 0.00 0.08 -0.04 3.06 3.08 2hipA1 PHE 53 HD2 -0.22 0.00 -0.15 -0.04 7.28 6.88 2hipA1 PHE 53 HE2 -0.18 -0.05 -0.15 -0.04 7.38 6.96 2hipA1 PHE 53 HZ 0.14 0.14 -0.13 -0.04 7.32 7.43 2hipA1 ASP 54 H 0.10 0.23 -0.28 -0.55 8.40 7.90 2hipA1 ASP 54 HA 0.08 0.36 0.90 -0.75 4.63 5.22 2hipA1 ASP 54 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 2hipA1 ASP 54 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 2hipA1 GLU 55 H 0.06 0.00 -0.20 -0.55 8.60 7.92 2hipA1 GLU 55 HA 0.02 0.31 1.07 -0.75 4.29 4.93 2hipA1 GLU 55 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.06 2hipA1 GLU 55 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 2hipA1 GLU 55 HG2 0.03 -0.07 -0.16 -0.04 2.34 2.09 2hipA1 GLU 55 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 2hipA1 VAL 56 H -0.01 -0.06 -0.23 -0.55 8.24 7.40 2hipA1 VAL 56 HA -0.03 0.33 0.86 -0.75 4.13 4.53 2hipA1 VAL 56 HB -0.13 0.05 -0.13 -0.04 2.12 1.88 2hipA1 VAL 56 HG13 -0.19 -0.05 -0.18 -0.04 0.97 0.51 2hipA1 VAL 56 HG23 -0.29 -0.06 -0.24 -0.04 0.95 0.32 2hipA1 LEU 57 H 0.01 0.63 0.27 -0.55 8.37 8.73 2hipA1 LEU 57 HA 0.09 0.24 0.72 -0.75 4.35 4.64 2hipA1 LEU 57 HB2 0.03 0.11 -0.23 -0.04 1.64 1.51 2hipA1 LEU 57 HB3 0.40 -0.13 -0.17 -0.04 1.64 1.70 2hipA1 LEU 57 HG 0.22 -0.15 -0.21 -0.04 1.64 1.46 2hipA1 LEU 57 HD13 0.03 0.04 -0.23 -0.04 0.93 0.73 2hipA1 LEU 57 HD23 -0.04 0.04 -0.17 -0.04 0.89 0.68 2hipA1 VAL 58 H 0.21 0.72 0.28 -0.55 8.24 8.90 2hipA1 VAL 58 HA 0.15 0.13 0.85 -0.75 4.13 4.51 2hipA1 VAL 58 HB 0.11 -0.10 -0.00 -0.04 2.12 2.09 2hipA1 VAL 58 HG13 -0.15 0.03 -0.25 -0.04 0.97 0.56 2hipA1 VAL 58 HG23 0.28 0.04 -0.35 -0.04 0.95 0.88 2hipA1 LYS 59 H 0.15 0.14 0.15 -0.55 8.42 8.30 2hipA1 LYS 59 HA -0.53 0.28 1.14 -0.75 4.32 4.45 2hipA1 LYS 59 HB2 -1.44 0.05 0.06 -0.04 1.87 0.51 2hipA1 LYS 59 HB3 -0.29 -0.04 0.24 -0.04 1.79 1.66 2hipA1 LYS 59 HG2 -0.39 0.17 0.04 -0.04 1.46 1.23 2hipA1 LYS 59 HG3 -0.51 -0.13 -0.05 -0.04 1.46 0.73 2hipA1 LYS 59 HD2 -1.23 0.14 0.05 -0.04 1.69 0.62 2hipA1 LYS 59 HD3 -2.06 -0.02 0.01 -0.04 1.68 -0.43 2hipA1 LYS 59 HE2 -0.08 0.02 0.01 -0.04 2.99 2.89 2hipA1 LYS 59 HE3 -0.22 0.03 0.02 -0.04 2.99 2.78 2hipA1 ALA 60 H -0.19 0.71 0.28 -0.55 8.40 8.65 2hipA1 ALA 60 HA -0.56 -0.03 0.29 -0.75 4.34 3.29 2hipA1 ALA 60 HB3 -0.16 0.01 0.09 -0.04 1.41 1.32 2hipA1 GLU 61 H -0.24 0.12 -0.27 -0.55 8.60 7.66 2hipA1 GLU 61 HA -0.15 0.19 0.98 -0.75 4.29 4.56 2hipA1 GLU 61 HB2 -0.13 0.07 0.16 -0.04 2.09 2.15 2hipA1 GLU 61 HB3 -0.10 -0.07 0.27 -0.04 1.99 2.04 2hipA1 GLU 61 HG2 -0.09 0.01 0.05 -0.04 2.34 2.27 2hipA1 GLU 61 HG3 -0.11 0.03 -0.04 -0.04 2.34 2.18 2hipA1 GLY 62 H -0.14 0.81 -0.10 -0.55 8.43 8.45 2hipA1 GLY 62 HA2 -0.16 0.03 0.30 -0.51 4.01 3.67 2hipA1 GLY 62 HA3 -0.10 -0.04 0.43 -0.51 4.01 3.79 2hipA1 TRP 63 H -0.23 0.41 0.25 -0.55 7.97 7.84 2hipA1 TRP 63 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 2hipA1 TRP 63 HB2 -0.10 0.16 -0.12 -0.04 3.23 3.13 2hipA1 TRP 63 HB3 -0.16 -0.02 -0.04 -0.04 3.23 2.97 2hipA1 TRP 63 HD1 -0.29 0.07 -0.27 -0.04 7.22 6.69 2hipA1 TRP 63 HE1 -0.33 0.03 -0.07 -0.04 10.20 9.79 2hipA1 TRP 63 HE3 -0.13 0.01 -0.36 -0.04 7.59 7.08 2hipA1 TRP 63 HZ2 0.12 0.24 -0.54 -0.04 7.44 7.22 2hipA1 TRP 63 HZ3 -0.42 -0.00 -0.12 -0.04 7.13 6.55 2hipA1 TRP 63 HH2 -0.11 -0.10 -0.18 -0.04 7.19 6.76 2hipA1 CYS 64 H -0.72 0.25 0.09 -0.55 8.50 7.58 2hipA1 CYS 64 HA -0.07 0.27 0.71 -0.75 4.58 4.73 2hipA1 CYS 64 HB2 0.24 0.16 0.01 -0.04 2.97 3.33 2hipA1 CYS 64 HB3 -0.02 -0.04 -0.16 -0.04 2.97 2.71 2hipA1 SER 65 H -0.22 0.85 0.24 -0.55 8.46 8.79 2hipA1 SER 65 HA -0.96 0.06 0.30 -0.75 4.49 3.13 2hipA1 SER 65 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 2hipA1 SER 65 HB3 -0.25 0.04 0.05 -0.04 3.93 3.74 2hipA1 VAL 66 H -0.31 0.00 -0.64 -0.55 8.24 6.74 2hipA1 VAL 66 HA -0.11 0.29 0.89 -0.75 4.13 4.45 2hipA1 VAL 66 HB -0.16 0.04 0.12 -0.04 2.12 2.09 2hipA1 VAL 66 HG13 -0.53 -0.01 -0.09 -0.04 0.97 0.30 2hipA1 VAL 66 HG23 -0.60 -0.03 -0.10 -0.04 0.95 0.19 2hipA1 TYR 67 H -0.30 0.24 -0.48 -0.55 8.29 7.20 2hipA1 TYR 67 HA -0.14 -0.08 0.45 -0.75 4.56 4.04 2hipA1 TYR 67 HB2 -0.78 -0.00 0.06 -0.04 3.06 2.30 2hipA1 TYR 67 HB3 -0.26 0.08 -0.01 -0.04 2.98 2.74 2hipA1 TYR 67 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.91 2hipA1 TYR 67 HE2 0.02 0.13 -0.19 -0.04 6.85 6.76 2hipA1 ALA 68 H -0.66 0.08 0.21 -0.55 8.40 7.48 2hipA1 ALA 68 HA -0.24 0.23 0.73 -0.75 4.34 4.31 2hipA1 ALA 68 HB3 -0.18 0.01 0.01 -0.04 1.41 1.20 2hipA1 PRO 69 HA -0.32 0.15 0.69 -0.51 4.44 4.45 2hipA1 PRO 69 HB2 -0.04 0.02 -0.11 -0.04 2.28 2.11 2hipA1 PRO 69 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2hipA1 PRO 69 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 2hipA1 PRO 69 HG3 0.07 0.06 0.05 -0.04 2.03 2.16 2hipA1 PRO 69 HD2 -0.10 0.10 0.22 -0.04 3.68 3.86 2hipA1 PRO 69 HD3 -0.09 0.16 0.09 -0.04 3.65 3.76 2hipA1 ALA 70 H -0.07 0.44 0.33 -0.55 8.40 8.56 2hipA1 ALA 70 HA -0.06 0.18 0.80 -0.75 4.34 4.50 2hipA1 ALA 70 HB3 -0.05 0.00 -0.22 -0.04 1.41 1.10 2hipA1 SER 71 H -0.02 0.18 0.04 -0.55 8.46 8.11 2hipA1 SER 71 HA -0.00 0.16 0.41 -0.75 4.49 4.30 2hipA1 SER 71 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2hipA1 SER 71 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99